LAIO, ALESSANDRO
LAIO, ALESSANDRO
Dipartimento di Scienze Chimiche e Farmaceutiche
Personale esterno ed autonomi
A consensus protocol for the in silico optimisation of antibody fragments
2019-01-01 Soler, Miguel Angel; Medagli, Barbara; Semrau, Marta; Storici, Paola; Bajc, Gregor; de Marco, Ario; Laio, Alessandro; Fortuna, Sara
A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels
2015-01-01
Automatic topography of high-dimensional data sets by non-parametric density peak clustering
2021-01-01 D'Errico, M.; Facco, E.; Laio, A.; Rodriguez Garcia, A.
Binding affinity prediction of nanobody-protein complexes by scoring of molecular dynamics trajectories
2018-01-01 Soler, Miguel A.; Fortuna, Sara; De Marco, Ario; Laio, Alessandro
Candidate Binding Sites for Allosteric Inhibition of the SARS-CoV-2 Main Protease from the Analysis of Large-Scale Molecular Dynamics Simulations
2021-01-01 Carli, M.; Sormani, G.; Rodriguez Garcia, A.; Laio, A.
Clustering by fast search-and-find of density peaks
2014-01-01
Computational Evolution Protocol for Peptide Design
2022-01-01 Ochoa, Rodrigo; Soler, Miguel A.; Gladich, Ivan; Battisti, Anna; Minovski, Nikola; RODRIGUEZ GARCIA, Alejandro; Fortuna, Sara; Cossio, Pilar; Laio, Alessandro
Computing the Free Energy without Collective Variables
2018-01-01
DADApy: Distance-based analysis of data-manifolds in Python
2022-01-01 Glielmo, Aldo; Macocco, Iuri; Doimo, Diego; Carli, Matteo; Zeni, Claudio; Wild, Romina; D'Errico, Maria; Rodriguez, Alejandro; Laio, Alessandro
Estimating the intrinsic dimension of datasets by a minimal neighborhood information
2017-01-01
Explicit Characterization of the Free-Energy Landscape of a Protein in the Space of All Its Cα Carbons
2020-01-01 Sormani, G.; Rodriguez, A.; Laio, A.
Metadynamics Simulations Reveal a Na+ Independent Exiting Path of Galactose for the Inward-Facing Conformation of vSGLT
2014-01-01
METAGUI 3: A graphical user interface for choosing the collective variables in molecular dynamics simulations
2017-01-01
Non-Markovian effects on protein sequence evolution due to site dependent substitution rates
2016-01-01
Peptide biosensors for anticancer drugs: Design in silico to work in denaturizing environment
2018-01-01 Guida, Filomena; Battisti, Anna; Gladich, Ivan; Buzzo, Mauro; Marangon, Elena; Giodini, Luciana; Toffoli, Giuseppe; Laio, Alessandro; Berti, Federico
Predicting amino acid substitution probabilities using single nucleotide polymorphisms
2017-01-01
Sodium-Galactose Transporter: The First Steps of the Transport Mechanism Investigated by Molecular Dynamics
2014-01-01
The permeation mechanism of organic cations through a CNG mimic channel
2018-01-01
Unsupervised Learning Methods for Molecular Simulation Data
2021-01-01 Glielmo, A.; Husic, B. E.; Rodriguez Garcia, A.; Clementi, C.; Noe, F.; Laio, A.